(4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one

C20H24N2O3 — CID 71600618

IUPAC(4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESCC1=C[C@@H]2O[C@@]1(C)CC(=O)[C@@H]2N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C20H24N2O3/c1-12-10-16-18(15(23)11-20(12,3)25-16)22-17(13(2)21(4)19(22)24)14-8-6-5-7-9-14/h5-10,13,16-18H,11H2,1-4H3/t13-,16-,17-,18-,20-/m0/s1
InChIKeyPHPXSEYDPRELAY-OFDCYSCDSA-N
MW340.42 g/mol
LogP2.93
Rot. Bonds2

About (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one

(4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one (PubChem CID 71600618) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one
PubChem CID71600618
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESCC1=C[C@@H]2O[C@@]1(C)CC(=O)[C@@H]2N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1
InChIInChI=1S/C20H24N2O3/c1-12-10-16-18(15(23)11-20(12,3)25-16)22-17(13(2)21(4)19(22)24)14-8-6-5-7-9-14/h5-10,13,16-18H,11H2,1-4H3/t13-,16-,17-,18-,20-/m0/s1
InChIKeyPHPXSEYDPRELAY-OFDCYSCDSA-N
XLogP2.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The IUPAC name of (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one (CID 71600618) is (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one is CC1=C[C@@H]2O[C@@]1(C)CC(=O)[C@@H]2N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The InChIKey is PHPXSEYDPRELAY-OFDCYSCDSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-12-10-16-18(15(23)11-20(12,3)25-16)22-17(13(2)21(4)19(22)24)14-8-6-5-7-9-14/h5-10,13,16-18H,11H2,1-4H3/t13-,16-,17-,18-,20-/m0/s1.
What are the key properties of (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
(4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one has a molecular weight of 340.42 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[(1S,2R,5S)-5,6-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-2-yl]-3,4-dimethyl-5-phenylimidazolidin-2-one is sourced from PubChem (CID 71600618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).